2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate

C16H25NO3 — CID 88967899

IUPAC2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate
SMILESCC1=C(C=O)CCC(N(C)CCOC(=O)C(C)(C)C)=C1
InChIInChI=1S/C16H25NO3/c1-12-10-14(7-6-13(12)11-18)17(5)8-9-20-15(19)16(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyKLIPASMOLONAIQ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.70
Rot. Bonds5

About 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate

2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 88967899) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate
PubChem CID88967899
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate
SMILESCC1=C(C=O)CCC(N(C)CCOC(=O)C(C)(C)C)=C1
InChIInChI=1S/C16H25NO3/c1-12-10-14(7-6-13(12)11-18)17(5)8-9-20-15(19)16(2,3)4/h10-11H,6-9H2,1-5H3
InChIKeyKLIPASMOLONAIQ-UHFFFAOYSA-N
XLogP2.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate (CID 88967899) is 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate is CC1=C(C=O)CCC(N(C)CCOC(=O)C(C)(C)C)=C1.
What is the InChIKey of 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is KLIPASMOLONAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-10-14(7-6-13(12)11-18)17(5)8-9-20-15(19)16(2,3)4/h10-11H,6-9H2,1-5H3.
What are the key properties of 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate?
2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 279.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-formyl-3-methylcyclohexa-1,3-dien-1-yl)-methylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 88967899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).